LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5200004 3.5200004 3.5200004 Created orthogonal box = (0.0000000 -60.560376 0.0000000) to (30.280188 60.560376 3.5200004) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9103008 4.9103008 3.5200004 Created 591 atoms using lattice units in orthogonal box = (0.0000000 -60.560376 0.0000000) to (30.280188 60.560376 3.5200004) create_atoms CPU = 0.003 seconds 591 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9103008 4.9103008 3.5200004 Created 593 atoms using lattice units in orthogonal box = (0.0000000 -60.560376 0.0000000) to (30.280188 60.560376 3.5200004) create_atoms CPU = 0.002 seconds 593 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 32 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1184 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_418978237058_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5178.904 0 -5178.904 16029.119 55 0 -5255.5615 0 -5255.5615 8235.8001 Loop time of 2.48838 on 1 procs for 55 steps with 1184 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5178.90402271616 -5255.55720365571 -5255.56154880057 Force two-norm initial, final = 61.465678 0.22571421 Force max component initial, final = 8.8810715 0.035956950 Final line search alpha, max atom move = 1.0000000 0.035956950 Iterations, force evaluations = 55 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4207 | 2.4207 | 2.4207 | 0.0 | 97.28 Neigh | 0.028413 | 0.028413 | 0.028413 | 0.0 | 1.14 Comm | 0.02359 | 0.02359 | 0.02359 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01572 | | | 0.63 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9535.00 ave 9535 max 9535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207040.0 ave 207040 max 207040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207040 Ave neighs/atom = 174.86486 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.458 | 5.458 | 5.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -5255.5615 0 -5255.5615 8235.8001 12909.81 61 0 -5255.8869 0 -5255.8869 -363.33422 12972.147 Loop time of 0.196962 on 1 procs for 6 steps with 1184 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5255.56154880057 -5255.88513740935 -5255.8869298114 Force two-norm initial, final = 139.02293 5.2851029 Force max component initial, final = 127.15059 4.0532125 Final line search alpha, max atom move = 0.00026109692 0.0010582813 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19066 | 0.19066 | 0.19066 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014097 | 0.0014097 | 0.0014097 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004892 | | | 2.48 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207072.0 ave 207072 max 207072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207072 Ave neighs/atom = 174.89189 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.596 | 5.596 | 5.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5255.8869 0 -5255.8869 -363.33422 Loop time of 6.986e-06 on 1 procs for 0 steps with 1184 atoms 186.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.986e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206930.0 ave 206930 max 206930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206930 Ave neighs/atom = 174.77196 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.596 | 5.596 | 5.596 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -5255.8869 -5255.8869 30.264696 121.76449 3.5200989 -363.33422 -363.33422 -318.35266 -271.02786 -500.62212 2.2428756 302.84108 Loop time of 7.097e-06 on 1 procs for 0 steps with 1184 atoms 253.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.097e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103465.0 ave 103465 max 103465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206930.0 ave 206930 max 206930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206930 Ave neighs/atom = 174.77196 Neighbor list builds = 0 Dangerous builds = 0 1184 -5255.8869298114 eV 2.2428755783498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03